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	hartrees
Energy at 0K	-3073.017296
Energy at 298.15K	-3073.022488
HF Energy	-3073.017296
Nuclear repulsion energy	215.702990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3032	6.06
2	A'	1394	1382	0.16
3	A'	1216	1205	54.18
4	A'	698	691	118.94
5	A'	578	573	49.08
6	A'	221	219	0.14
7	A"	3143	3114	0.01
8	A"	1117	1107	0.16
9	A"	826	818	6.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.027	0.000
Br2	0.847	-0.739	0.000
Cl3	-1.783	0.978	0.000
H4	0.331	1.537	0.908
H5	0.331	1.537	-0.908

	C1	Br2	Cl3	H4	H5
C1		1.9587	1.7842	1.0925	1.0925
Br2	1.9587		3.1416	2.5045	2.5045
Cl3	1.7842	3.1416		2.3678	2.3678
H4	1.0925	2.5045	2.3678		1.8152
H5	1.0925	2.5045	2.3678	1.8152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	Cl3	114.062	Br2	C1	H4	106.871
Br2	C1	H5	106.871	Cl3	C1	H4	108.387
Cl3	C1	H5	108.387	H4	C1	H5	112.348

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)

using model chemistry: PBEPBE/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.414
2	Br	-0.005
3	Cl	-0.030
4	H	0.224
5	H	0.224

	x	y	z	Total
	0.944	1.363	0.000	1.658
CHELPG
AIM
ESP

	x	y	z
x	7.098	-1.761	0.000
y	-1.761	5.871	0.000
z	0.000	0.000	3.531

<r²>	150.975
(<r²>)^1/2	12.287

All results from a given calculation for CH2BrCl (Methane, bromochloro-)

using model chemistry: PBEPBE/6-311G**

States and conformations

All results from a given calculation for CH₂BrCl (Methane, bromochloro-)